An efficient numerical algorithm for solving linear systems with cyclic tridiagonal coefficient matrices

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-06-08 DOI:10.1007/s10910-024-01631-7
Ji-Teng Jia, Fu-Rong Wang, Rong Xie, Yi-Fan Wang
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Abstract

In the present paper, we mainly consider the direct solution of cyclic tridiagonal linear systems. By using the specific low-rank and Toeplitz-like structure, we derive a structure-preserving factorization of the coefficient matrix. Based on the combination of such matrix factorization and Sherman–Morrison–Woodbury formula, we then propose a cost-efficient algorithm for numerically solving cyclic tridiagonal linear systems, which requires less memory storage and data transmission. Furthermore, we show that the structure-preserving matrix factorization can provide us with an explicit formula for n-th order cyclic tridiagonal determinants. Numerical examples are given to demonstrate the performance and efficiency of our algorithm. All of the experiments are performed on a computer with the aid of programs written in MATLAB.

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解循环三对角系数矩阵线性系统的高效数值算法
本文主要考虑循环三对角线性系统的直接求解。利用特定的低阶和类 Toeplitz 结构,我们推导出了系数矩阵的结构保留因式分解。基于这种矩阵因式分解与 Sherman-Morrison-Woodbury 公式的结合,我们提出了一种低成本高效率的算法,用于数值求解循环三对角线线性系统,该算法对内存存储和数据传输的要求较低。此外,我们还证明了结构保留矩阵因式分解可以为我们提供 n 阶循环三对角行列式的明确公式。我们给出了数值示例来证明我们算法的性能和效率。所有实验都是在计算机上借助用 MATLAB 编写的程序进行的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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